Can I train my predictions?

Build 1H, 13C and X nuclei (31P, 19F, 15N, 17O, 29Si) NMR databases from any Mnova document containing a molecular structure with the resulting assignments; which can be used to enhance the prediction results of similar structures.

Building prediction databases is really easy, just open your NMR dataset with the molecular structure; make the assignments (‘Analysis/Manual Assignment’) and follow the menu ‘Predict/Update 1H User DB’.

This will display a new dialog box, from where you will be able to see some information about the molecular structure and the assignments.

Here we can see the effect of updating the prediction database. The blue spectrum corresponds to the original dataset, the green one with the original prediction (prior to the update of the Database). The red one corresponds to the resulting predicted spectrum after having updated the database with the assigned experimental dataset. As you can see, now the prediction is even more accurate!

Once you build your assignments database search for substructures in the user database. To do that, just load a molecular structure with assignments and follow the menu ‘Predict/Substructure Search’

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Mestrelab Research started life in 1996 in Santiago de Compostela (Spain) as a research project within the Organic Chemistry Department of the Chemistry Faculty of the Santiago de Compostela University.

Resources is our site to share our own info about analytical chemistry knowledge, related publications and a lot of help to use all tools developed by Mestrelab.